2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene

C17H14N2O2 — CID 22555873

IUPAC2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
SMILESCc1cccc(Cc2cccc(C)c2N=C=O)c1N=C=O
InChIInChI=1S/C17H14N2O2/c1-12-5-3-7-14(16(12)18-10-20)9-15-8-4-6-13(2)17(15)19-11-21/h3-8H,9H2,1-2H3
InChIKeyFTGOTFUFFUFNGU-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.83
Rot. Bonds4

About 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene

2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene (PubChem CID 22555873) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
PubChem CID22555873
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
SMILESCc1cccc(Cc2cccc(C)c2N=C=O)c1N=C=O
InChIInChI=1S/C17H14N2O2/c1-12-5-3-7-14(16(12)18-10-20)9-15-8-4-6-13(2)17(15)19-11-21/h3-8H,9H2,1-2H3
InChIKeyFTGOTFUFFUFNGU-UHFFFAOYSA-N
XLogP3.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene?
The IUPAC name of 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene (CID 22555873) is 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene.
What is the SMILES notation for 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene?
The canonical SMILES for 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene is Cc1cccc(Cc2cccc(C)c2N=C=O)c1N=C=O.
What is the InChIKey of 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene?
The InChIKey is FTGOTFUFFUFNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-5-3-7-14(16(12)18-10-20)9-15-8-4-6-13(2)17(15)19-11-21/h3-8H,9H2,1-2H3.
What are the key properties of 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene?
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene has a molecular weight of 278.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene is sourced from PubChem (CID 22555873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).